5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline

C16H15BrN2O2 — CID 163363808

IUPAC5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(CN2CCc3c(Br)cccc3C2)cc1
InChIInChI=1S/C16H15BrN2O2/c17-16-3-1-2-13-11-18(9-8-15(13)16)10-12-4-6-14(7-5-12)19(20)21/h1-7H,8-11H2
InChIKeyLMPCSLHBKQTVLK-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.92
Rot. Bonds3

About 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline

5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 163363808) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID163363808
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(CN2CCc3c(Br)cccc3C2)cc1
InChIInChI=1S/C16H15BrN2O2/c17-16-3-1-2-13-11-18(9-8-15(13)16)10-12-4-6-14(7-5-12)19(20)21/h1-7H,8-11H2
InChIKeyLMPCSLHBKQTVLK-UHFFFAOYSA-N
XLogP3.92
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid
CID 175232324
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
5-bromo-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 46256877
2-benzyl-4-bromo-1,3-dihydroisoindole;hydrochloride
CID 57431190
5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid
CID 154742405
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 787263
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927862
2-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 110457090
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 163363808) is 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc(CN2CCc3c(Br)cccc3C2)cc1.
What is the InChIKey of 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is LMPCSLHBKQTVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-16-3-1-2-13-11-18(9-8-15(13)16)10-12-4-6-14(7-5-12)19(20)21/h1-7H,8-11H2.
What are the key properties of 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 347.21 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 163363808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).